3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid

C23H20BrN5O3S — CID 168886121

IUPAC3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C23H20BrN5O3S/c24-20-8-7-19(33-20)22(30)27-13-4-3-5-14(10-13)29-18-12-26-17(23(31)32)11-16(18)28-21(29)15-6-1-2-9-25-15/h1-2,6-9,11-14H,3-5,10H2,(H,27,30)(H,31,32)
InChIKeyUTNPGHGGCUZAKL-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.93
Rot. Bonds5

About 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid

3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 168886121) has the molecular formula C23H20BrN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID168886121
Molecular FormulaC23H20BrN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.05
IUPAC Name3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1
InChIInChI=1S/C23H20BrN5O3S/c24-20-8-7-19(33-20)22(30)27-13-4-3-5-14(10-13)29-18-12-26-17(23(31)32)11-16(18)28-21(29)15-6-1-2-9-25-15/h1-2,6-9,11-14H,3-5,10H2,(H,27,30)(H,31,32)
InChIKeyUTNPGHGGCUZAKL-UHFFFAOYSA-N
XLogP4.93
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid (CID 168886121) is 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)c1cc2nc(-c3ccccn3)n(C3CCCC(NC(=O)c4ccc(Br)s4)C3)c2cn1.
What is the InChIKey of 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is UTNPGHGGCUZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3S/c24-20-8-7-19(33-20)22(30)27-13-4-3-5-14(10-13)29-18-12-26-17(23(31)32)11-16(18)28-21(29)15-6-1-2-9-25-15/h1-2,6-9,11-14H,3-5,10H2,(H,27,30)(H,31,32).
What are the key properties of 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid?
3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 526.42 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 168886121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).